4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol

C10H13NO2 — CID 66518287

IUPAC4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol
SMILESOc1ccc([C@@H]2CCCN2)cc1O
InChIInChI=1S/C10H13NO2/c12-9-4-3-7(6-10(9)13)8-2-1-5-11-8/h3-4,6,8,11-13H,1-2,5H2/t8-/m0/s1
InChIKeyJVTOPHFPJFJJHB-QMMMGPOBSA-N
MW179.22 g/mol
LogP1.52
Rot. Bonds1

About 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol

4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol (PubChem CID 66518287) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol
PubChem CID66518287
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol
SMILESOc1ccc([C@@H]2CCCN2)cc1O
InChIInChI=1S/C10H13NO2/c12-9-4-3-7(6-10(9)13)8-2-1-5-11-8/h3-4,6,8,11-13H,1-2,5H2/t8-/m0/s1
InChIKeyJVTOPHFPJFJJHB-QMMMGPOBSA-N
XLogP1.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol (CID 66518287) is 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol is Oc1ccc([C@@H]2CCCN2)cc1O.
What is the InChIKey of 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol?
The InChIKey is JVTOPHFPJFJJHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-4-3-7(6-10(9)13)8-2-1-5-11-8/h3-4,6,8,11-13H,1-2,5H2/t8-/m0/s1.
What are the key properties of 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol?
4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol has a molecular weight of 179.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 66518287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).